Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;
SMILES C[n+]1cccc(c1)/C=C/c1cc2CCc3cc(c(CCc1cc2/C=C/c1ccc[n+](c1)C)cc3/C=C/c1ccc[n+](c1)C)/C=C/c1ccc[n+](c1)C.[I-].[I-].[I-].[I-]
InChI Key JSESGCFTBCUELB-YXGITGLMSA-J
Molecular Formula C48H48I4N4
Exact Mass 1188.539 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JSESGCFTBCUELB-YXGITGLMSA-J/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/JSESGCFTBCUELB-YXGITGLMSA-J/CHMO0000470
Version
Author Yichuan Wang
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-10
Related Molecule
  • 1-methyl-3-[(E)-2-[11,13,15-tris[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]pyridin-1-ium;tetraiodide
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.